N-(1-cyanopropan-2-yl)-3,4,5-trimethoxybenzamide

C14H18N2O4 — CID 62090267

IUPACN-(1-cyanopropan-2-yl)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(C)CC#N)cc(OC)c1OC
InChIInChI=1S/C14H18N2O4/c1-9(5-6-15)16-14(17)10-7-11(18-2)13(20-4)12(8-10)19-3/h7-9H,5H2,1-4H3,(H,16,17)
InChIKeySBVPDMSZGKTFMV-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.74
Rot. Bonds6

About N-(1-cyanopropan-2-yl)-3,4,5-trimethoxybenzamide

N-(1-cyanopropan-2-yl)-3,4,5-trimethoxybenzamide (PubChem CID 62090267) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)-3,4,5-trimethoxybenzamide
PubChem CID62090267
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC NameN-(1-cyanopropan-2-yl)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(C)CC#N)cc(OC)c1OC
InChIInChI=1S/C14H18N2O4/c1-9(5-6-15)16-14(17)10-7-11(18-2)13(20-4)12(8-10)19-3/h7-9H,5H2,1-4H3,(H,16,17)
InChIKeySBVPDMSZGKTFMV-UHFFFAOYSA-N
XLogP1.74
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-cyanopropan-2-yl]-3-methoxy-4-methylbenzamide
CID 94346399
N-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide
CID 83178838
3,4,5-trimethoxy-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 92527695
3,4,5-trimethoxy-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 888468
N-(1-cyanopropan-2-yl)-3,4-diethoxybenzamide
CID 47087147
3-chloro-N-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzamide
CID 43419055
4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 16772294
3-bromo-N-[(2R)-1-cyanopropan-2-yl]-5-methylbenzamide
CID 99605664
3,4,5-trimethoxy-N-[2-(methylamino)propyl]benzamide
CID 103512763
N-[3-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 42427639
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 87850224

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropan-2-yl)-3,4,5-trimethoxybenzamide?
The IUPAC name of N-(1-cyanopropan-2-yl)-3,4,5-trimethoxybenzamide (CID 62090267) is N-(1-cyanopropan-2-yl)-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(C)CC#N)cc(OC)c1OC.
What is the InChIKey of N-(1-cyanopropan-2-yl)-3,4,5-trimethoxybenzamide?
The InChIKey is SBVPDMSZGKTFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(5-6-15)16-14(17)10-7-11(18-2)13(20-4)12(8-10)19-3/h7-9H,5H2,1-4H3,(H,16,17).
What are the key properties of N-(1-cyanopropan-2-yl)-3,4,5-trimethoxybenzamide?
N-(1-cyanopropan-2-yl)-3,4,5-trimethoxybenzamide has a molecular weight of 278.31 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropan-2-yl)-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 62090267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).